Structure Database (LMSD)

Common Name
Luteolin 7-(6''-acetylglucoside)
Systematic Name
5,7,3',4'-Tetrahydroxyflavone 7-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12110690
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Marrubium vulgare (#41230)
Magnoliopsida (#3398)
Flavonoid lactates from leaves of Marrubium vulgare,
Phytochemistry, 1989

String Representations

InChiKey (Click to copy)
BURUDCAXNNYPGK-DODNOZFWSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-9(24)32-8-18-20(29)21(30)22(31)23(35-18)33-11-5-14(27)19-15(28)7-16(34-17(19)6-11)10-2-3-12(25)13(26)4-10/h2-7,18,20-23,25-27,29-31H,8H2,1H3/t18-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0055
PubChem CID
21721976

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.94
Molar Refractivity 120.01

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Created at
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Updated at
19th Jun 2024